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added the possibility to do maxovl in TC SCF

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eginer 2022-10-26 20:39:48 +02:00
parent 854f40ffe2
commit a402d509a9
2 changed files with 25 additions and 23 deletions
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6
src/tc_keywords/EZFIO.cfg
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@ -130,3 +130,9 @@ type: Threshold
doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue
interface: ezfio,provider,ocaml
default: 1.e-6
[maxovl_tc]
type: logical
doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors
interface: ezfio,provider,ocaml
default: False

42
src/tc_scf/routines_rotates.irp.f
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@ -58,29 +58,25 @@ subroutine routine_save_rotated_mos
do j = 1, n_degen
write(*,'(100(F8.4,X))')stmp(:,j)
enddo
T = 0.d0
Snew = 0.d0
call maxovl(n_degen, n_degen, stmp, T, Snew)
print*,'overlap after'
do j = 1, n_degen
write(*,'(100(F16.10,X))')Snew(:,j)
enddo
! mo_l_coef_new = 0.D0
! do j = 1, n_degen
! do k = 1, n_degen
! do m = 1, ao_num
! mo_l_coef_new(m,j) += T(k,j) * mo_l_coef_tmp(m,k)
! enddo
! enddo
! enddo
call dgemm( 'N', 'N', ao_num, n_degen, n_degen, 1.d0 &
, mo_l_coef_tmp, size(mo_l_coef_tmp, 1), T(1,1), size(T, 1) &
, 0.d0, mo_l_coef_new, size(mo_l_coef_new, 1) )
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
print*,'Overlap test'
do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j)
enddo
if(maxovl_tc)then
T = 0.d0
Snew = 0.d0
call maxovl(n_degen, n_degen, stmp, T, Snew)
print*,'overlap after'
do j = 1, n_degen
write(*,'(100(F16.10,X))')Snew(:,j)
enddo
call dgemm( 'N', 'N', ao_num, n_degen, n_degen, 1.d0 &
, mo_l_coef_tmp, size(mo_l_coef_tmp, 1), T(1,1), size(T, 1) &
, 0.d0, mo_l_coef_new, size(mo_l_coef_new, 1) )
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
print*,'Overlap test'
do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j)
enddo
else
mo_l_coef_new = mo_l_coef_tmp
endif
call impose_biorthog_svd_overlap(ao_num, n_degen, ao_overlap, mo_l_coef_new, mo_r_coef_tmp)
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
print*,'LAST OVERLAP '